Molecule

ID:23178

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄Cl₂N₂O₂
Molecular Mass
325.18986
Exact Mass
324.04323306
Charge
0
InChI
InChI=1S/C15H14Cl2N2O2/c1-9(21-14-5-3-2-4-12(14)17)15(20)19-10-6-7-11(16)13(18)8-10/h2-9H,18H2,1H3,(H,19,20)
InChIKey
YOOHDHMPKKWJPA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccccc1Cl)C)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1c(Cl)cccc1)C
Calculated Properties
JChem
Acid pKa
12.6904545
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6755483
LogD (pH = 7.4)
3.6757822
Log P
3.6757874
Molar Refractivity
85.687
Polarizability
32.250156
Polar Surface Area
64.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation